5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid

C27H30N4O5 — CID 3038508

IUPAC5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C27H30N4O5/c1-16-18-10-11-28-25(27(35)29-12-13-30(2)3)20(18)15-21-19-14-17(8-9-22(19)31(4)26(16)21)36-24(34)7-5-6-23(32)33/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,29,35)(H,32,33)
InChIKeyQQCPKTHQJNAFGC-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.64
Rot. Bonds9

About 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid

5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid (PubChem CID 3038508) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid
PubChem CID3038508
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C27H30N4O5/c1-16-18-10-11-28-25(27(35)29-12-13-30(2)3)20(18)15-21-19-14-17(8-9-22(19)31(4)26(16)21)36-24(34)7-5-6-23(32)33/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,29,35)(H,32,33)
InChIKeyQQCPKTHQJNAFGC-UHFFFAOYSA-N
XLogP3.64
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid (CID 3038508) is 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCC(=O)O)ccc3n(C)c12.
What is the InChIKey of 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid?
The InChIKey is QQCPKTHQJNAFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-16-18-10-11-28-25(27(35)29-12-13-30(2)3)20(18)15-21-19-14-17(8-9-22(19)31(4)26(16)21)36-24(34)7-5-6-23(32)33/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,29,35)(H,32,33).
What are the key properties of 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid?
5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 3038508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).